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Significantly Enhanced Charge Separation in Rippled Monolayer Graphitic C 3 N 4
Author(s) -
Sun Jiuyu,
Li Xingxing,
Yang Jinlong
Publication year - 2019
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201900967
Subject(s) - monolayer , photocatalysis , heterojunction , materials science , electron , water splitting , metal , electronic structure , chemical physics , valence electron , photocatalytic water splitting , semimetal , nanotechnology , condensed matter physics , chemistry , band gap , physics , optoelectronics , catalysis , biochemistry , quantum mechanics , metallurgy
Graphitic C 3 N 4 (g−C 3 N 4 ) is one of the most popular two‐dimensional (2D) materials as a milestone of metal‐free photocatalysis for solar water splitting. However, pure g−C 3 N 4 presents a poor efficiency of electron‐hole separation. Here by first‐principles calculations, we propose that without any chemical modification, the electron‐hole separation can be significantly promoted by just rippling g−C 3 N 4 . Interestingly, the rippled structures are found more stable than complanate structure in thermodynamics. Furthermore, a lateral Type‐II heterojunction is formed in rippled g−C 3 N 4 between the strongly and hardly rippled areas, with the valence band maximum (VBM) and conduction band minimum (CBM) of the whole structure spatially separated. Thus the photo‐generated electrons and holes are driven to different regions in rippled monolayer g−C 3 N 4 . Our work reveals the rippled g−C 3 N 4 , with potential advantage of high efficiency of electron‐hole separation, is a flexible and promising platform for metal‐free photocatalytic water splitting.